N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide

C23H20ClN3O3S — CID 53060531

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)CC(c2cccs2)=Nc2ccccc21
InChIInChI=1S/C23H20ClN3O3S/c1-14-10-17(20(30-2)11-15(14)24)26-22(28)13-27-19-7-4-3-6-16(19)25-18(12-23(27)29)21-8-5-9-31-21/h3-11H,12-13H2,1-2H3,(H,26,28)
InChIKeyGYOPFIWLLGFRRJ-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.21
Rot. Bonds5

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide (PubChem CID 53060531) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
PubChem CID53060531
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)CC(c2cccs2)=Nc2ccccc21
InChIInChI=1S/C23H20ClN3O3S/c1-14-10-17(20(30-2)11-15(14)24)26-22(28)13-27-19-7-4-3-6-16(19)25-18(12-23(27)29)21-8-5-9-31-21/h3-11H,12-13H2,1-2H3,(H,26,28)
InChIKeyGYOPFIWLLGFRRJ-UHFFFAOYSA-N
XLogP5.21
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53060518
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53084798
N-(3,5-dimethoxyphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53026661
N-(3,4-dimethoxyphenyl)-2-(7,8-dimethyl-2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide
CID 53060637
2-[4-(5-bromothiophen-2-yl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 53026685
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(4-fluorophenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
CID 53109313
N-(3-chloro-2-methylphenyl)-2-[4-(4-methylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 20952870
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23410059
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9270936
2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 46342438
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058806
N-(3-chloro-2-methylphenyl)-2-[4-(4-ethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]acetamide
CID 53084815

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide (CID 53060531) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide is COc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)CC(c2cccs2)=Nc2ccccc21.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide?
The InChIKey is GYOPFIWLLGFRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-14-10-17(20(30-2)11-15(14)24)26-22(28)13-27-19-7-4-3-6-16(19)25-18(12-23(27)29)21-8-5-9-31-21/h3-11H,12-13H2,1-2H3,(H,26,28).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide has a molecular weight of 453.95 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-4-thiophen-2-yl-3H-1,5-benzodiazepin-1-yl)acetamide is sourced from PubChem (CID 53060531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).